ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H33F2N7O4 — CID 142533266

IUPACethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H33F2N7O4/c1-5-38-24(36)21-22(29)33-35-10-8-20(32-23(21)35)34-14-16(28)12-19(34)17-11-15(27)13-31-18(17)7-6-9-30-25(37)39-26(2,3)4/h8,10-11,13,16,19H,5-7,9,12,14H2,1-4H3,(H2,29,33)(H,30,37)/t16-,19+/m0/s1
InChIKeyIBLKAIAIEUOTDI-QFBILLFUSA-N
MW545.59 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142533266) has the molecular formula C26H33F2N7O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142533266
Molecular FormulaC26H33F2N7O4
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H33F2N7O4/c1-5-38-24(36)21-22(29)33-35-10-8-20(32-23(21)35)34-14-16(28)12-19(34)17-11-15(27)13-31-18(17)7-6-9-30-25(37)39-26(2,3)4/h8,10-11,13,16,19H,5-7,9,12,14H2,1-4H3,(H2,29,33)(H,30,37)/t16-,19+/m0/s1
InChIKeyIBLKAIAIEUOTDI-QFBILLFUSA-N
XLogP3.77
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142533266) is ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CCCNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is IBLKAIAIEUOTDI-QFBILLFUSA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-5-38-24(36)21-22(29)33-35-10-8-20(32-23(21)35)34-14-16(28)12-19(34)17-11-15(27)13-31-18(17)7-6-9-30-25(37)39-26(2,3)4/h8,10-11,13,16,19H,5-7,9,12,14H2,1-4H3,(H2,29,33)(H,30,37)/t16-,19+/m0/s1.
What are the key properties of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142533266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).